Parameters of self diffusion from non-empirical pair potential

S. Dorfman; D. Fuks

doi:10.1007/BF01315239

Parameters of self diffusion from non-empirical pair potential

S. Dorfman, D. Fuks

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

Abstract

A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.

Original language	English
Pages (from-to)	225-228
Number of pages	4
Journal	Zeitschrift für Physik B Condensed Matter
Volume	91
Issue number	2
DOIs	https://doi.org/10.1007/BF01315239
State	Published - 1 Jun 1993

ASJC Scopus subject areas

Condensed Matter Physics

Access to Document

10.1007/BF01315239

Cite this

@article{422fc1ffb99c4d1999c2e1c1114108aa,

title = "Parameters of self diffusion from non-empirical pair potential",

abstract = "A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.",

author = "S. Dorfman and D. Fuks",

year = "1993",

month = jun,

day = "1",

doi = "10.1007/BF01315239",

language = "English",

volume = "91",

pages = "225--228",

journal = "Zeitschrift f{\"u}r Physik B Condensed Matter",

issn = "0722-3277",

publisher = "Springer Verlag",

number = "2",

}

TY - JOUR

T1 - Parameters of self diffusion from non-empirical pair potential

AU - Dorfman, S.

AU - Fuks, D.

PY - 1993/6/1

Y1 - 1993/6/1

N2 - A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.

AB - A scheme for construction of the pair potential from non-empirical calculations of electronic structure of solids is suggested. As an example, parameters of Lennard-Jones potential are obtained for fcc Cs, based on LMTO calculations of energy parameters. Vacancy formation and migration energies for fcc Cs are calculated from this first-principles pair potential. In addition, the frequency of vibration and the jump probability of an atom are calculated and it is shown that they are direction dependent.

UR - http://www.scopus.com/inward/record.url?scp=0005607401&partnerID=8YFLogxK

U2 - 10.1007/BF01315239

DO - 10.1007/BF01315239

M3 - Article

AN - SCOPUS:0005607401

SN - 0722-3277

VL - 91

SP - 225

EP - 228

JO - Zeitschrift für Physik B Condensed Matter

JF - Zeitschrift für Physik B Condensed Matter

IS - 2

ER -

Parameters of self diffusion from non-empirical pair potential

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this